REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j2s_1_A DATA FIRST_RESID 1143 DATA SEQUENCE GGSVKKGRRS RRCGQCPGCQ VPEDCGVCTN CLDKPKFGGR NIKKQCCKMR DATA SEQUENCE KCQNLQWMPS KAYLQKQAKA VK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1143 G HA2 0.000 nan 3.960 nan 0.000 0.000 1143 G HA3 0.000 3.966 3.960 0.009 0.000 0.000 1143 G C 0.000 174.905 174.900 0.008 0.000 0.000 1143 G CA 0.000 45.105 45.100 0.007 0.000 0.000 1144 G N 1.126 109.929 108.800 0.005 0.000 3.591 1144 G HA2 0.236 4.198 3.960 0.003 0.000 0.282 1144 G HA3 0.236 4.201 3.960 0.008 0.000 0.282 1144 G C -0.799 174.101 174.900 0.000 0.000 1.238 1144 G CA -0.304 44.799 45.100 0.005 0.000 0.993 1144 G HN -0.177 8.115 8.290 0.003 0.000 0.542 1145 S N 0.461 116.161 115.700 0.001 0.000 2.607 1145 S HA 0.140 4.604 4.470 -0.011 0.000 0.303 1145 S C -0.347 174.252 174.600 -0.002 0.000 1.086 1145 S CA -0.818 57.378 58.200 -0.006 0.000 0.995 1145 S CB 3.102 66.297 63.200 -0.008 0.000 1.084 1145 S HN -0.407 7.809 8.310 0.004 0.096 0.507 1146 V N -1.294 118.613 119.914 -0.011 0.000 2.572 1146 V HA 0.164 4.289 4.120 0.009 0.000 0.291 1146 V C -0.598 175.495 176.094 -0.002 0.000 1.039 1146 V CA 0.311 62.608 62.300 -0.006 0.000 1.055 1146 V CB 0.048 31.854 31.823 -0.027 0.000 0.969 1146 V HN 0.181 8.359 8.190 -0.020 0.000 0.482 1147 K N 6.023 126.435 120.400 0.020 0.000 2.755 1147 K HA 0.079 4.403 4.320 0.006 0.000 0.214 1147 K C 0.836 177.470 176.600 0.057 0.000 1.572 1147 K CA 0.521 56.823 56.287 0.026 0.000 1.020 1147 K CB 0.803 33.322 32.500 0.031 0.000 1.905 1147 K HN 0.241 8.512 8.250 0.034 0.000 0.467 1148 K N 0.617 121.064 120.400 0.079 0.000 2.684 1148 K HA 0.192 4.600 4.320 0.147 0.000 0.215 1148 K C -0.601 176.079 176.600 0.133 0.000 1.073 1148 K CA -0.352 56.003 56.287 0.114 0.000 1.197 1148 K CB -0.187 32.369 32.500 0.092 0.000 0.955 1148 K HN 0.172 8.462 8.250 0.067 0.000 0.473 1149 G N -1.281 107.596 108.800 0.128 0.000 3.042 1149 G HA2 0.321 4.389 3.960 0.180 0.000 0.278 1149 G HA3 0.321 4.426 3.960 0.243 0.000 0.278 1149 G C -1.983 173.012 174.900 0.160 0.000 1.371 1149 G CA -0.561 44.651 45.100 0.186 0.000 1.009 1149 G HN -0.633 7.612 8.290 0.091 0.100 0.523 1150 R N -2.537 118.093 120.500 0.217 0.000 2.930 1150 R HA 0.577 4.940 4.340 0.039 0.000 0.257 1150 R C -0.337 175.839 176.300 -0.208 0.000 1.107 1150 R CA -2.579 53.573 56.100 0.087 0.000 0.999 1150 R CB 1.954 32.409 30.300 0.259 0.000 1.209 1150 R HN -0.077 8.441 8.270 0.413 0.000 0.486 1151 R N 0.932 121.304 120.500 -0.213 0.000 2.449 1151 R HA -0.013 4.128 4.340 -0.331 0.000 0.296 1151 R C -0.740 175.146 176.300 -0.690 0.000 1.047 1151 R CA 1.102 56.997 56.100 -0.342 0.000 1.018 1151 R CB 0.055 30.239 30.300 -0.192 0.000 0.962 1151 R HN 0.434 8.646 8.270 -0.096 0.000 0.428 1152 S N 1.978 117.169 115.700 -0.849 0.000 2.571 1152 S HA 0.778 4.733 4.470 -1.282 -0.254 0.284 1152 S C -0.691 173.596 174.600 -0.521 0.000 1.128 1152 S CA -1.664 55.823 58.200 -1.187 0.000 0.970 1152 S CB 2.885 64.866 63.200 -2.032 0.000 1.039 1152 S HN 0.092 8.043 8.310 -0.598 0.000 0.485 1153 R N 4.690 124.993 120.500 -0.328 0.000 2.483 1153 R HA 0.259 4.516 4.340 -0.139 0.000 0.303 1153 R C -1.158 175.115 176.300 -0.045 0.000 0.987 1153 R CA -0.881 55.133 56.100 -0.144 0.000 0.881 1153 R CB 3.069 33.304 30.300 -0.107 0.000 1.177 1153 R HN 0.241 8.304 8.270 -0.345 0.000 0.451 1154 R N 6.683 127.176 120.500 -0.012 0.000 2.583 1154 R HA -0.327 4.056 4.340 0.072 0.000 0.274 1154 R C 0.561 176.877 176.300 0.027 0.000 0.998 1154 R CA 1.800 57.919 56.100 0.033 0.000 1.081 1154 R CB -0.482 29.836 30.300 0.030 0.000 0.940 1154 R HN 0.598 8.849 8.270 -0.032 0.000 0.413 1155 C N 0.372 119.698 119.300 0.043 0.000 2.413 1155 C HA -0.344 4.265 4.460 0.031 -0.131 0.278 1155 C C 1.392 176.394 174.990 0.021 0.000 1.224 1155 C CA 0.761 59.799 59.018 0.033 0.000 1.732 1155 C CB 0.773 28.537 27.740 0.039 0.000 2.050 1155 C HN 0.344 8.610 8.230 0.060 0.000 0.463 1156 G N -0.255 108.558 108.800 0.021 0.000 2.135 1156 G HA2 -0.285 3.682 3.960 0.012 0.000 0.183 1156 G HA3 -0.285 3.684 3.960 0.015 0.000 0.183 1156 G C -1.071 173.837 174.900 0.015 0.000 1.004 1156 G CA -0.379 44.730 45.100 0.015 0.000 0.677 1156 G HN -0.178 8.128 8.290 0.027 0.000 0.512 1157 Q N -1.942 117.868 119.800 0.017 0.000 1.986 1157 Q HA 0.171 4.518 4.340 0.013 0.000 0.225 1157 Q C -0.784 175.225 176.000 0.015 0.000 0.836 1157 Q CA -0.579 55.233 55.803 0.015 0.000 1.008 1157 Q CB 1.282 30.028 28.738 0.013 0.000 1.253 1157 Q HN -0.310 7.973 8.270 0.021 0.000 0.415 1158 C N -2.728 116.582 119.300 0.018 0.000 2.564 1158 C HA 0.676 5.145 4.460 0.015 0.000 0.381 1158 C C -1.116 173.882 174.990 0.014 0.000 1.297 1158 C CA -3.652 55.376 59.018 0.017 0.000 1.846 1158 C CB 2.097 29.851 27.740 0.022 0.000 2.198 1158 C HN -0.301 7.940 8.230 0.020 0.000 0.507 1159 P HA -0.189 4.412 4.420 0.007 -0.177 0.218 1159 P C -0.191 177.115 177.300 0.010 0.000 1.148 1159 P CA 2.695 65.800 63.100 0.009 0.000 0.822 1159 P CB -0.135 31.568 31.700 0.005 0.000 0.784 1160 G N -3.552 105.257 108.800 0.014 0.000 2.404 1160 G HA2 -0.101 3.973 3.960 0.021 0.000 0.213 1160 G HA3 -0.101 4.072 3.960 0.012 -0.206 0.213 1160 G C 1.370 176.281 174.900 0.018 0.000 1.189 1160 G CA 1.093 46.203 45.100 0.016 0.000 0.796 1160 G HN -0.642 7.631 8.290 0.016 0.027 0.532 1161 C N -0.281 119.031 119.300 0.020 0.000 2.419 1161 C HA -0.214 4.258 4.460 0.020 0.000 0.281 1161 C C 0.992 175.992 174.990 0.016 0.000 1.336 1161 C CA 2.008 61.037 59.018 0.019 0.000 1.770 1161 C CB -1.638 26.114 27.740 0.020 0.000 1.929 1161 C HN -0.688 7.556 8.230 0.022 0.000 0.509 1162 Q N -3.778 116.030 119.800 0.014 0.000 2.444 1162 Q HA -0.073 4.274 4.340 0.013 0.000 0.206 1162 Q C -0.204 175.804 176.000 0.014 0.000 0.948 1162 Q CA 0.443 56.254 55.803 0.013 0.000 0.946 1162 Q CB 0.124 28.869 28.738 0.011 0.000 1.027 1162 Q HN -0.338 7.906 8.270 0.014 0.035 0.513 1163 V N 2.777 122.700 119.914 0.015 0.000 2.277 1163 V HA 0.486 4.616 4.120 0.017 0.000 0.269 1163 V C -1.204 174.903 176.094 0.021 0.000 1.036 1163 V CA -3.824 58.486 62.300 0.017 0.000 0.821 1163 V CB 0.120 31.951 31.823 0.013 0.000 1.052 1163 V HN -0.488 7.525 8.190 0.015 0.186 0.462 1164 P HA 0.054 4.487 4.420 0.022 0.000 0.249 1164 P C -1.321 175.999 177.300 0.034 0.000 1.229 1164 P CA 0.607 63.721 63.100 0.025 0.000 0.788 1164 P CB 0.435 32.148 31.700 0.020 0.000 1.072 1165 E N -2.372 117.854 120.200 0.042 0.000 2.428 1165 E HA 0.057 4.446 4.350 0.065 0.000 0.259 1165 E C -2.213 174.435 176.600 0.081 0.000 0.930 1165 E CA -1.949 54.490 56.400 0.065 0.000 0.823 1165 E CB 1.708 31.451 29.700 0.072 0.000 1.403 1165 E HN -0.723 7.583 8.360 0.037 0.076 0.415 1166 D N 0.150 120.637 120.400 0.145 0.000 2.313 1166 D HA 0.230 4.914 4.640 0.072 0.000 0.239 1166 D C 0.707 177.047 176.300 0.067 0.000 1.142 1166 D CA -0.299 53.792 54.000 0.152 0.000 0.847 1166 D CB 0.916 41.952 40.800 0.393 0.000 1.082 1166 D HN 0.217 8.694 8.370 0.179 0.000 0.480 1167 C N 1.659 120.916 119.300 -0.072 0.000 2.396 1167 C HA -0.348 4.087 4.460 -0.042 0.000 0.277 1167 C C 1.250 176.061 174.990 -0.300 0.000 1.231 1167 C CA 0.614 59.559 59.018 -0.123 0.000 1.775 1167 C CB -0.181 27.485 27.740 -0.123 0.000 2.036 1167 C HN 0.068 8.261 8.230 -0.061 0.000 0.484 1168 G N 0.550 108.846 108.800 -0.840 0.000 2.137 1168 G HA2 -0.265 2.880 3.960 -1.358 0.000 0.237 1168 G HA3 -0.265 0.901 3.960 -4.656 0.000 0.237 1168 G C -0.428 173.920 174.900 -0.919 0.000 1.002 1168 G CA 0.632 44.517 45.100 -2.024 0.000 0.702 1168 G HN -0.317 7.533 8.290 -0.712 0.013 0.515 1169 V N -7.035 112.566 119.914 -0.521 0.000 3.400 1169 V HA 0.343 4.327 4.120 -0.227 0.000 0.281 1169 V C -1.019 174.965 176.094 -0.182 0.000 1.617 1169 V CA -0.930 61.214 62.300 -0.259 0.000 1.044 1169 V CB 1.355 33.085 31.823 -0.155 0.000 0.858 1169 V HN -0.619 7.279 8.190 -0.488 0.000 0.425 1170 C N 0.311 119.490 119.300 -0.201 0.000 2.382 1170 C HA 0.336 4.742 4.460 -0.090 0.000 0.363 1170 C C 1.791 176.722 174.990 -0.099 0.000 1.213 1170 C CA -1.817 57.130 59.018 -0.120 0.000 2.363 1170 C CB 3.556 31.238 27.740 -0.098 0.000 2.397 1170 C HN -0.751 7.310 8.230 -0.281 0.000 0.573 1171 T N 2.622 117.143 114.554 -0.056 0.000 2.653 1171 T HA -0.465 3.869 4.350 -0.027 0.000 0.268 1171 T C 1.102 175.789 174.700 -0.021 0.000 1.035 1171 T CA 4.139 66.220 62.100 -0.031 0.000 1.154 1171 T CB -0.289 68.569 68.868 -0.016 0.000 0.862 1171 T HN 0.523 8.734 8.240 -0.048 0.000 0.441 1172 N N 1.270 119.956 118.700 -0.024 0.000 2.120 1172 N HA -0.244 4.502 4.740 0.011 0.000 0.188 1172 N C 2.026 177.541 175.510 0.008 0.000 1.024 1172 N CA 3.037 56.085 53.050 -0.004 0.000 0.852 1172 N CB -0.936 37.548 38.487 -0.005 0.000 1.003 1172 N HN 0.161 8.515 8.380 -0.032 0.007 0.424 1173 C N 0.038 119.304 119.300 -0.057 0.000 2.476 1173 C HA -0.196 4.318 4.460 0.090 0.000 0.278 1173 C C 2.303 177.305 174.990 0.020 0.000 1.274 1173 C CA 3.741 62.705 59.018 -0.090 0.000 1.713 1173 C CB -0.917 26.535 27.740 -0.479 0.000 2.039 1173 C HN -0.694 7.400 8.230 -0.099 0.077 0.484 1174 L N -1.085 120.087 121.223 -0.086 0.000 2.265 1174 L HA -0.371 4.074 4.340 0.174 0.000 0.215 1174 L C 1.828 178.769 176.870 0.119 0.000 1.117 1174 L CA 2.766 57.638 54.840 0.053 0.000 0.782 1174 L CB -0.918 41.132 42.059 -0.016 0.000 0.914 1174 L HN 0.710 8.739 8.230 -0.152 0.111 0.441 1175 D N -1.542 118.908 120.400 0.084 0.000 2.348 1175 D HA -0.129 4.548 4.640 0.061 0.000 0.216 1175 D C 0.135 176.495 176.300 0.102 0.000 0.970 1175 D CA 2.069 56.114 54.000 0.075 0.000 0.889 1175 D CB -0.002 40.828 40.800 0.049 0.000 0.912 1175 D HN -0.364 7.878 8.370 0.053 0.159 0.524 1176 K N -0.114 120.392 120.400 0.176 0.000 2.118 1176 K HA 0.237 4.675 4.320 0.093 -0.061 0.264 1176 K C -1.649 175.006 176.600 0.091 0.000 1.000 1176 K CA -1.498 54.879 56.287 0.150 0.000 0.929 1176 K CB -0.039 32.604 32.500 0.237 0.000 1.021 1176 K HN -0.250 7.938 8.250 0.248 0.210 0.463 1177 P HA -0.183 4.371 4.420 0.006 -0.130 0.215 1177 P C 1.313 178.570 177.300 -0.071 0.000 1.157 1177 P CA 2.333 65.424 63.100 -0.016 0.000 0.868 1177 P CB 0.090 31.773 31.700 -0.029 0.000 0.788 1178 K N -3.806 116.482 120.400 -0.187 0.000 2.281 1178 K HA -0.210 3.967 4.320 -0.239 0.000 0.203 1178 K C 0.253 176.585 176.600 -0.446 0.000 1.046 1178 K CA 2.172 58.240 56.287 -0.366 0.000 0.938 1178 K CB -0.906 31.254 32.500 -0.566 0.000 0.737 1178 K HN 0.247 8.394 8.250 -0.171 0.000 0.458 1179 F N -1.253 118.699 119.950 0.003 0.000 2.647 1179 F HA 0.111 4.640 4.527 0.002 0.000 0.300 1179 F C 0.097 175.898 175.800 0.002 0.000 1.106 1179 F CA -0.968 57.034 58.000 0.003 0.000 1.313 1179 F CB 0.737 39.739 39.000 0.003 0.000 1.007 1179 F HN -0.606 7.478 8.300 -0.063 0.178 0.536 1180 G N -0.727 108.139 108.800 0.111 0.000 2.234 1180 G HA2 -0.333 3.678 3.960 0.085 0.000 0.235 1180 G HA3 -0.333 3.654 3.960 0.045 0.000 0.235 1180 G C -0.295 174.644 174.900 0.065 0.000 0.997 1180 G CA 0.235 45.380 45.100 0.075 0.000 0.623 1180 G HN 0.107 8.235 8.290 0.045 0.188 0.514 1181 G N 0.181 109.034 108.800 0.087 0.000 2.529 1181 G HA2 0.123 4.313 3.960 0.081 0.000 0.234 1181 G HA3 0.123 4.115 3.960 0.054 0.000 0.234 1181 G C -0.121 174.803 174.900 0.041 0.000 1.527 1181 G CA -0.478 44.662 45.100 0.066 0.000 1.062 1181 G HN 0.114 8.350 8.290 0.132 0.134 0.558 1182 R N -2.320 118.202 120.500 0.037 0.000 2.518 1182 R HA 0.060 4.410 4.340 0.016 0.000 0.419 1182 R C -0.820 175.493 176.300 0.022 0.000 0.902 1182 R CA -0.950 55.164 56.100 0.022 0.000 1.146 1182 R CB 1.455 31.766 30.300 0.018 0.000 1.652 1182 R HN 0.013 8.310 8.270 0.044 0.000 0.555 1183 N N -1.776 116.943 118.700 0.031 0.000 2.708 1183 N HA -0.330 4.435 4.740 0.041 0.000 0.251 1183 N C 0.184 175.709 175.510 0.025 0.000 1.123 1183 N CA 2.132 55.200 53.050 0.030 0.000 0.739 1183 N CB -0.422 38.075 38.487 0.018 0.000 1.113 1183 N HN 0.050 8.456 8.380 0.043 0.000 0.561 1184 I N -6.777 113.807 120.570 0.025 0.000 2.585 1184 I HA 0.031 4.211 4.170 0.017 0.000 0.254 1184 I C 1.182 177.311 176.117 0.021 0.000 1.129 1184 I CA 2.044 63.356 61.300 0.020 0.000 1.455 1184 I CB 0.012 38.023 38.000 0.017 0.000 1.111 1184 I HN -0.227 7.952 8.210 0.028 0.048 0.433 1185 K N -1.387 119.028 120.400 0.025 0.000 2.211 1185 K HA -0.073 4.259 4.320 0.020 0.000 0.201 1185 K C -0.292 176.324 176.600 0.027 0.000 1.052 1185 K CA -0.428 55.874 56.287 0.024 0.000 0.973 1185 K CB 0.666 33.181 32.500 0.024 0.000 0.766 1185 K HN -0.168 8.100 8.250 0.029 0.000 0.466 1186 K N -1.044 119.377 120.400 0.035 0.000 4.526 1186 K HA -0.356 3.995 4.320 0.052 0.000 0.273 1186 K C -0.545 176.075 176.600 0.033 0.000 0.738 1186 K CA 0.970 57.281 56.287 0.039 0.000 0.703 1186 K CB -2.050 30.470 32.500 0.033 0.000 1.970 1186 K HN 0.037 8.310 8.250 0.038 0.000 0.403 1187 Q N -0.580 119.239 119.800 0.032 0.000 2.195 1187 Q HA 0.145 4.499 4.340 0.024 0.000 0.250 1187 Q C -0.189 175.827 176.000 0.025 0.000 0.988 1187 Q CA -1.524 54.294 55.803 0.025 0.000 0.911 1187 Q CB 2.129 30.878 28.738 0.019 0.000 1.258 1187 Q HN -0.363 7.928 8.270 0.035 0.000 0.475 1188 C N 0.416 119.729 119.300 0.022 0.000 2.638 1188 C HA -0.058 4.418 4.460 0.025 0.000 0.410 1188 C C 0.489 175.488 174.990 0.015 0.000 1.404 1188 C CA 0.900 59.931 59.018 0.022 0.000 1.651 1188 C CB 0.338 28.093 27.740 0.024 0.000 2.495 1188 C HN 0.145 8.388 8.230 0.022 0.000 0.606 1189 C N 8.181 127.490 119.300 0.014 0.000 2.523 1189 C HA -0.232 4.219 4.460 -0.015 0.000 0.406 1189 C C 1.272 176.257 174.990 -0.007 0.000 1.449 1189 C CA 0.179 59.195 59.018 -0.004 0.000 1.588 1189 C CB 0.178 27.918 27.740 -0.001 0.000 2.514 1189 C HN 0.418 8.661 8.230 0.022 0.000 0.606 1190 K N 8.480 128.867 120.400 -0.020 0.000 2.103 1190 K HA -0.289 4.027 4.320 -0.007 0.000 0.207 1190 K C 0.881 177.472 176.600 -0.014 0.000 1.048 1190 K CA 2.792 59.069 56.287 -0.017 0.000 0.930 1190 K CB -0.157 32.327 32.500 -0.026 0.000 0.716 1190 K HN 0.059 8.289 8.250 -0.032 0.000 0.444 1191 M N -5.092 114.494 119.600 -0.023 0.000 2.558 1191 M HA -0.026 4.446 4.480 -0.014 0.000 0.255 1191 M C 1.454 177.752 176.300 -0.004 0.000 1.113 1191 M CA 1.044 56.334 55.300 -0.017 0.000 1.097 1191 M CB -0.164 32.420 32.600 -0.028 0.000 1.426 1191 M HN -0.762 7.493 8.290 -0.035 0.014 0.488 1192 R N -0.515 119.985 120.500 0.001 0.000 2.140 1192 R HA 0.020 4.522 4.340 0.012 -0.155 0.213 1192 R C 0.978 177.289 176.300 0.018 0.000 1.059 1192 R CA 0.937 57.044 56.100 0.011 0.000 1.000 1192 R CB 0.776 31.085 30.300 0.015 0.000 0.910 1192 R HN -0.476 7.605 8.270 -0.004 0.186 0.455 1193 K N 0.256 120.667 120.400 0.018 0.000 2.466 1193 K HA -0.197 4.144 4.320 0.035 0.000 0.278 1193 K C 0.102 176.722 176.600 0.034 0.000 1.048 1193 K CA 0.533 56.838 56.287 0.029 0.000 1.088 1193 K CB 0.018 32.534 32.500 0.027 0.000 0.884 1193 K HN -0.289 7.968 8.250 0.012 0.000 0.478 1194 C N 6.804 126.132 119.300 0.047 0.000 2.665 1194 C HA -0.116 4.368 4.460 0.040 0.000 0.416 1194 C C 1.070 176.094 174.990 0.057 0.000 1.305 1194 C CA 0.465 59.515 59.018 0.053 0.000 1.903 1194 C CB -0.196 27.585 27.740 0.068 0.000 2.704 1194 C HN 0.607 8.868 8.230 0.051 0.000 0.629 1195 Q N 3.733 123.560 119.800 0.046 0.000 2.394 1195 Q HA -0.046 4.311 4.340 0.028 0.000 0.218 1195 Q C -0.934 175.093 176.000 0.044 0.000 0.907 1195 Q CA 0.752 56.576 55.803 0.034 0.000 0.919 1195 Q CB 1.408 30.158 28.738 0.020 0.000 1.051 1195 Q HN 0.276 8.571 8.270 0.042 0.000 0.538 1196 N N -1.045 117.692 118.700 0.062 0.000 2.461 1196 N HA 0.158 4.943 4.740 0.075 0.000 0.284 1196 N C -2.512 173.071 175.510 0.121 0.000 1.049 1196 N CA 0.011 53.107 53.050 0.078 0.000 0.889 1196 N CB 1.432 39.950 38.487 0.052 0.000 1.365 1196 N HN -0.652 7.763 8.380 0.059 0.000 0.499 1197 L N 2.183 123.532 121.223 0.210 0.000 2.350 1197 L HA 0.462 5.054 4.340 0.143 -0.167 0.260 1197 L C -0.693 176.372 176.870 0.325 0.000 1.015 1197 L CA -1.091 53.901 54.840 0.252 0.000 0.821 1197 L CB 3.214 45.481 42.059 0.346 0.000 1.370 1197 L HN 0.224 8.589 8.230 0.225 0.000 0.416 1198 Q N 0.242 120.134 119.800 0.152 0.000 2.323 1198 Q HA 0.119 4.569 4.340 0.183 0.000 0.257 1198 Q C -0.716 175.326 176.000 0.069 0.000 1.022 1198 Q CA 0.040 55.918 55.803 0.125 0.000 0.919 1198 Q CB 0.060 28.817 28.738 0.031 0.000 1.220 1198 Q HN 0.578 8.771 8.270 0.061 0.114 0.427 1199 W N 4.798 126.102 121.300 0.006 0.000 2.647 1199 W HA 0.898 5.833 4.660 0.007 -0.271 0.353 1199 W C 0.198 176.722 176.519 0.010 0.000 1.080 1199 W CA -1.453 55.896 57.345 0.008 0.000 1.208 1199 W CB 2.617 32.083 29.460 0.010 0.000 1.396 1199 W HN 0.239 8.661 8.180 0.402 0.000 0.573 1200 M N 1.148 120.878 119.600 0.217 0.000 2.421 1200 M HA 0.402 4.967 4.480 0.141 0.000 0.287 1200 M C -2.771 173.615 176.300 0.144 0.000 1.183 1200 M CA -2.573 52.809 55.300 0.136 0.000 0.916 1200 M CB 3.752 36.386 32.600 0.056 0.000 1.701 1200 M HN 0.120 8.533 8.290 0.205 0.000 0.470 1201 P HA 0.015 4.531 4.420 0.160 0.000 0.265 1201 P C -0.989 176.378 177.300 0.111 0.000 1.187 1201 P CA -0.328 62.851 63.100 0.131 0.000 0.766 1201 P CB 0.689 32.453 31.700 0.107 0.000 0.820 1202 S N 2.177 117.962 115.700 0.142 0.000 2.603 1202 S HA -0.063 4.410 4.470 0.005 0.000 0.268 1202 S C -0.196 174.416 174.600 0.020 0.000 1.317 1202 S CA 0.747 58.978 58.200 0.051 0.000 1.012 1202 S CB 1.026 64.238 63.200 0.020 0.000 0.926 1202 S HN 0.148 8.578 8.310 0.201 0.000 0.539 1203 K N 0.673 121.008 120.400 -0.109 0.000 2.826 1203 K HA 0.169 4.491 4.320 0.004 0.000 0.206 1203 K C -0.260 176.216 176.600 -0.207 0.000 1.116 1203 K CA -0.234 56.001 56.287 -0.087 0.000 1.045 1203 K CB 0.556 33.039 32.500 -0.029 0.000 0.758 1203 K HN 0.327 8.492 8.250 -0.141 0.000 0.465 1204 A N 0.684 123.211 122.820 -0.489 0.000 2.072 1204 A HA -0.055 4.117 4.320 -0.248 0.000 0.216 1204 A C 0.754 178.115 177.584 -0.372 0.000 1.156 1204 A CA 1.957 53.725 52.037 -0.449 0.000 0.701 1204 A CB -0.897 17.799 19.000 -0.507 0.000 0.816 1204 A HN 0.261 7.987 8.150 -0.706 0.000 0.458 1205 Y N -2.821 117.486 120.300 0.011 0.000 2.436 1205 Y HA 0.036 4.592 4.550 0.009 0.000 0.288 1205 Y C 0.481 176.386 175.900 0.008 0.000 1.112 1205 Y CA 1.120 59.226 58.100 0.010 0.000 1.220 1205 Y CB -0.165 38.301 38.460 0.011 0.000 1.073 1205 Y HN -0.196 7.491 8.280 -0.933 0.033 0.552 1206 L N -2.990 118.324 121.223 0.152 0.000 2.168 1206 L HA 0.060 4.460 4.340 0.099 0.000 0.203 1206 L C 0.288 177.181 176.870 0.038 0.000 1.078 1206 L CA 0.276 55.173 54.840 0.095 0.000 0.780 1206 L CB 0.238 42.355 42.059 0.097 0.000 0.939 1206 L HN -0.846 7.462 8.230 0.129 0.000 0.451 1207 Q N -2.756 117.047 119.800 0.004 0.000 2.481 1207 Q HA -0.442 3.960 4.340 -0.030 -0.080 0.272 1207 Q C -0.815 175.184 176.000 -0.000 0.000 1.157 1207 Q CA 0.438 56.234 55.803 -0.012 0.000 0.935 1207 Q CB -1.527 27.204 28.738 -0.011 0.000 1.338 1207 Q HN -0.340 7.808 8.270 -0.013 0.114 0.494 1208 K N -1.890 118.515 120.400 0.008 0.000 2.181 1208 K HA -0.203 4.123 4.320 0.011 0.000 0.239 1208 K C -0.593 176.009 176.600 0.003 0.000 1.073 1208 K CA 1.074 57.367 56.287 0.010 0.000 0.839 1208 K CB 0.360 32.871 32.500 0.017 0.000 1.116 1208 K HN -0.094 8.137 8.250 0.014 0.027 0.518 1209 Q N -2.496 117.307 119.800 0.004 0.000 2.312 1209 Q HA 0.214 4.553 4.340 -0.002 0.000 0.263 1209 Q C -1.029 174.972 176.000 0.002 0.000 0.995 1209 Q CA -0.498 55.306 55.803 0.001 0.000 0.853 1209 Q CB 1.292 30.030 28.738 0.001 0.000 1.300 1209 Q HN 0.092 8.366 8.270 0.007 0.000 0.448 1210 A N 2.321 125.141 122.820 -0.001 0.000 2.709 1210 A HA 0.080 4.401 4.320 0.002 0.000 0.241 1210 A C -1.083 176.499 177.584 -0.002 0.000 0.879 1210 A CA 0.188 52.224 52.037 -0.000 0.000 1.120 1210 A CB 0.332 19.332 19.000 0.000 0.000 1.226 1210 A HN 0.367 8.515 8.150 -0.003 0.000 0.468 1211 K N -0.257 120.141 120.400 -0.003 0.000 2.280 1211 K HA 0.165 4.482 4.320 -0.004 0.000 0.234 1211 K C 0.039 176.638 176.600 -0.002 0.000 1.028 1211 K CA -1.132 55.152 56.287 -0.004 0.000 0.882 1211 K CB 1.324 33.821 32.500 -0.005 0.000 1.194 1211 K HN -0.528 7.721 8.250 -0.002 0.000 0.458 1212 A N 2.828 125.647 122.820 -0.003 0.000 2.990 1212 A HA 0.074 4.394 4.320 -0.001 0.000 0.282 1212 A C -0.557 177.026 177.584 -0.002 0.000 1.688 1212 A CA -0.176 51.860 52.037 -0.002 0.000 1.391 1212 A CB -0.852 18.146 19.000 -0.002 0.000 1.112 1212 A HN 0.363 8.511 8.150 -0.004 0.000 0.588 1213 V N 1.966 121.879 119.914 -0.001 0.000 2.599 1213 V HA -0.103 4.016 4.120 -0.002 0.000 0.300 1213 V C -0.745 175.348 176.094 -0.001 0.000 1.034 1213 V CA 1.550 63.849 62.300 -0.001 0.000 1.115 1213 V CB 0.669 32.492 31.823 -0.001 0.000 0.934 1213 V HN 0.148 8.303 8.190 -0.001 0.035 0.485 1214 K N 0.000 120.399 120.400 -0.001 0.000 2.780 1214 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 1214 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1214 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 1214 K HN 0.000 8.249 8.250 -0.002 0.000 0.543